MetaboAnalystR 2.0: From Raw Spectra to Biological Insights.
LC-MS
enrichment analysis
global metabolomics
pathway analysis
spectra processing
Journal
Metabolites
ISSN: 2218-1989
Titre abrégé: Metabolites
Pays: Switzerland
ID NLM: 101578790
Informations de publication
Date de publication:
22 Mar 2019
22 Mar 2019
Historique:
received:
05
03
2019
revised:
20
03
2019
accepted:
21
03
2019
entrez:
27
3
2019
pubmed:
27
3
2019
medline:
27
3
2019
Statut:
epublish
Résumé
Global metabolomics based on high-resolution liquid chromatography mass spectrometry (LC-MS) has been increasingly employed in recent large-scale multi-omics studies. Processing and interpretation of these complex metabolomics datasets have become a key challenge in current computational metabolomics. Here, we introduce MetaboAnalystR 2.0 for comprehensive LC-MS data processing, statistical analysis, and functional interpretation. Compared to the previous version, this new release seamlessly integrates XCMS and CAMERA to support raw spectral processing and peak annotation, and also features high-performance implementations of mummichog and GSEA approaches for predictions of pathway activities. The application and utility of the MetaboAnalystR 2.0 workflow were demonstrated using a synthetic benchmark dataset and a clinical dataset. In summary, MetaboAnalystR 2.0 offers a unified and flexible workflow that enables end-to-end analysis of LC-MS metabolomics data within the open-source R environment.
Identifiants
pubmed: 30909447
pii: metabo9030057
doi: 10.3390/metabo9030057
pmc: PMC6468840
pii:
doi:
Types de publication
Journal Article
Langues
eng
Subventions
Organisme : Genome Canada
ID : N/A
Organisme : Natural Sciences and Engineering Research Council of Canada
ID : NA
Organisme : Canada Research Chairs
ID : NA
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